GENERAL INFO

Title: TSQ1-7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64683
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1139.97170047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1629 -4.0879 -1.7109 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4131 -98.4602 -79.4925 1.4631 -6.2965 -19.5575

JOB |

Energies

Energy Value Units
SCF Done: -1139.97499316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1669 -4.2576 -3.1468 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2846 -98.8101 -78.1168 2.6091 -8.2659 -17.9928

JOB |

Energies

Energy Value Units
SCF Done: -1139.97499316 Eh
Zero-point correction 0.362642 Eh
Thermal correction to Energy 0.386634 Eh
Thermal correction to Enthalpy 0.387578 Eh
Thermal correction to Gibbs Free Energy 0.306366 Eh
Sum of electronic and zero-point Energies -1139.612351 Eh
Sum of electronic and thermal Energies -1139.588359 Eh
Sum of electronic and thermal Enthalpies -1139.587415 Eh
Sum of electronic and thermal Free Energies -1139.668627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1669 -4.2576 -3.1468 5.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2846 -98.8102 -78.1168 2.6091 -8.2659 -17.9929

Report data Creative Commons License
This HTML file Creative Commons License